1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea

C21H23F3N6O2 — CID 118381094

IUPAC1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea
SMILESC[C@@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCC(F)(F)CC3)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C21H23F3N6O2/c1-12(31)18(13-2-4-14(22)5-3-13)27-20(32)26-17-10-16-15(11-25-17)19(29-28-16)30-8-6-21(23,24)7-9-30/h2-5,10-12,18,31H,6-9H2,1H3,(H,28,29)(H2,25,26,27,32)/t12-,18-/m1/s1
InChIKeyBHKRUZKUVPRMTQ-KZULUSFZSA-N
MW448.45 g/mol
LogP3.58
Rot. Bonds5

About 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea

1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea (PubChem CID 118381094) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea.

Molecular Properties

Compound Name1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea
PubChem CID118381094
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea
SMILESC[C@@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCC(F)(F)CC3)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C21H23F3N6O2/c1-12(31)18(13-2-4-14(22)5-3-13)27-20(32)26-17-10-16-15(11-25-17)19(29-28-16)30-8-6-21(23,24)7-9-30/h2-5,10-12,18,31H,6-9H2,1H3,(H,28,29)(H2,25,26,27,32)/t12-,18-/m1/s1
InChIKeyBHKRUZKUVPRMTQ-KZULUSFZSA-N
XLogP3.58
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea?
The IUPAC name of 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea (CID 118381094) is 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea.
What is the SMILES notation for 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea?
The canonical SMILES for 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea is C[C@@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCC(F)(F)CC3)c2cn1)c1ccc(F)cc1.
What is the InChIKey of 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea?
The InChIKey is BHKRUZKUVPRMTQ-KZULUSFZSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-12(31)18(13-2-4-14(22)5-3-13)27-20(32)26-17-10-16-15(11-25-17)19(29-28-16)30-8-6-21(23,24)7-9-30/h2-5,10-12,18,31H,6-9H2,1H3,(H,28,29)(H2,25,26,27,32)/t12-,18-/m1/s1.
What are the key properties of 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea?
1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea has a molecular weight of 448.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea is sourced from PubChem (CID 118381094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).